CID 83874

72040-63-2

Structural Information

Molecular Formula
C20H30N4O6S
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1
InChIKey
UVGHPGOONBRLCX-NJSLBKSFSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

3919
Patents

454.1886 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19588 208.5
[M+Na]+ 477.17782 208.9
[M+NH4]+ 472.22242 209.7
[M+K]+ 493.15176 210.6
[M-H]- 453.18132 204.4
[M+Na-2H]- 475.16327 203.1
[M]+ 454.18805 206.6
[M]- 454.18915 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe